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patch until torchtnt resolves install #1763

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Merged
rayg1234 merged 4 commits into from
Feb 10, 2026
Merged

patch until torchtnt resolves install #1763

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b907a74
patch until torchtnt resolves
mshuaibii Feb 9, 2026
068a707
pin test env
mshuaibii Feb 9, 2026
9f0d7e1
lt 81
mshuaibii Feb 10, 2026
60d5fd4
sella is not a mandatory install
mshuaibii Feb 10, 2026
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1 change: 1 addition & 0 deletions packages/fairchem-core/pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,7 @@ dependencies = [
"ase-db-backends>=0.10.0",
"monty>=v2025.1.3",
"clusterscope==0.0.18",
"setuptools<81.0.0",
"requests",
"orjson",
"tqdm",
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4 changes: 3 additions & 1 deletion packages/fairchem-data-omol/pyproject.toml
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Expand Up @@ -9,9 +9,11 @@ description = "Code for generating OMOL input configurations"
license = {text = "MIT License"}
dependencies = [
"ase",
"sella",
]

[project.optional-dependencies]
extras = ["sella"]

[project.urls]
repository = "https://github.com/facebookresearch/fairchem/tree/main/src/fairchem/data/omol"
documentation = "https://fair-chem.github.io/"
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13 changes: 10 additions & 3 deletions src/fairchem/data/omol/orca/calc.py
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Expand Up @@ -10,11 +10,18 @@
import re
from enum import Enum
from shutil import which
from typing import TYPE_CHECKING, Optional

from ase import Atoms
from ase.calculators.orca import ORCA, OrcaProfile
from ase.optimize import LBFGS
from sella import Sella

if TYPE_CHECKING:
from ase import Atoms

try:
from sella import Sella
except ImportError:
Sella = None

# ECP sizes taken from Table 6.5 in the Orca 5.0.3 manual
ECP_SIZE = {
Expand Down Expand Up @@ -253,7 +260,7 @@ def write_orca_inputs(
orcasimpleinput: str = ORCA_ASE_SIMPLE_INPUT,
orcablocks: str = " ".join(ORCA_BLOCKS),
vertical: Enum = Vertical.Default,
scf_MaxIter: int = None,
scf_MaxIter: Optional[int] = None,
):
"""
One-off method to be used if you wanted to write inputs for an arbitrary
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3 changes: 2 additions & 1 deletion tests/requirements.txt
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Expand Up @@ -3,6 +3,7 @@ ase==3.27.0
ase-db-backends==0.11.0
e3nn==0.5.9
huggingface-hub==1.3.4
setuptools<81.0.0
torch==2.8.0
torchtnt==0.2.4

@mshuaibii mshuaibii Feb 10, 2026

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I did get this fixed upstream - meta-pytorch/tnt#1051. I pinged the team to see if we can get a pypi release, let's wait to see what they say. Alternatively we can install from github master, but i dont love that, nice to pin something.

numba==0.63.1
Expand All @@ -13,4 +14,4 @@ pymatgen==v2025.10.7
ray[serve]==2.53.0
ipykernel==7.1.0
jupyter_book==2.1.1
pytest-xdist==3.8.0
pytest-xdist==3.8.0